data_ASK
# 
_chem_comp.id                                    ASK 
_chem_comp.name                                  "DEHYDROXYMETHYLASPARTIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ASPARTYLMETHANE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        131.130 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     ASK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CP3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ASK N   N   N 0 1 N N N 24.521 11.288 36.477 -1.666 -0.035 0.294  N   ASK 1  
ASK CA  CA  C 0 1 N N S 24.816 9.893  36.202 -0.253 -0.373 0.516  CA  ASK 2  
ASK CB  CB  C 0 1 N N N 23.533 9.059  36.276 0.616  0.386  -0.486 CB  ASK 3  
ASK CG  CG  C 0 1 N N N 23.278 8.496  37.671 0.221  0.000  -1.888 CG  ASK 4  
ASK OD1 OD1 O 0 1 N N N 24.267 8.243  38.410 -0.664 -0.801 -2.067 OD1 ASK 5  
ASK OD2 OD2 O 0 1 N N N 22.084 8.304  38.029 0.854  0.545  -2.938 OD2 ASK 6  
ASK C   C   C 0 1 N N N 25.457 9.769  34.824 0.140  0.012  1.918  C   ASK 7  
ASK O   O   O 0 1 N N N 25.561 8.630  34.319 -0.400 0.945  2.463  O   ASK 8  
ASK CM  CM  C 0 1 N N N 26.188 10.911 34.156 1.210  -0.764 2.641  CM  ASK 9  
ASK H   1HN H 0 1 N N N 25.375 11.843 36.427 -1.857 -0.213 -0.680 H   ASK 10 
ASK H2  2HN H 0 1 N Y N 24.038 11.407 37.367 -1.750 0.961  0.429  H2  ASK 11 
ASK HA  HA  H 0 1 N N N 25.529 9.507  36.967 -0.111 -1.445 0.381  HA  ASK 12 
ASK HB2 1HB H 0 1 N N N 22.654 9.642  35.913 0.474  1.458  -0.351 HB2 ASK 13 
ASK HB3 2HB H 0 1 N N N 23.538 8.247  35.511 1.664  0.135  -0.321 HB3 ASK 14 
ASK HD2 HOD H 0 1 N N N 21.925 7.953  38.897 0.601  0.297  -3.838 HD2 ASK 15 
ASK HM1 1HM H 0 1 N N N 26.656 10.820 33.148 1.358  -0.341 3.635  HM1 ASK 16 
ASK HM2 2HM H 0 1 N N N 25.492 11.781 34.124 0.904  -1.806 2.732  HM2 ASK 17 
ASK HM3 3HM H 0 1 N N N 26.976 11.262 34.861 2.143  -0.707 2.080  HM3 ASK 18 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ASK N   CA  SING N N 1  
ASK N   H   SING N N 2  
ASK N   H2  SING N N 3  
ASK CA  CB  SING N N 4  
ASK CA  C   SING N N 5  
ASK CA  HA  SING N N 6  
ASK CB  CG  SING N N 7  
ASK CB  HB2 SING N N 8  
ASK CB  HB3 SING N N 9  
ASK CG  OD1 DOUB N N 10 
ASK CG  OD2 SING N N 11 
ASK OD2 HD2 SING N N 12 
ASK C   O   DOUB N N 13 
ASK C   CM  SING N N 14 
ASK CM  HM1 SING N N 15 
ASK CM  HM2 SING N N 16 
ASK CM  HM3 SING N N 17 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ASK SMILES           ACDLabs              10.04 "O=C(C)C(N)CC(=O)O"                                                        
ASK InChI            InChI                1.02b "InChI=1/C5H9NO3/c1-3(7)4(6)2-5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H" 
ASK InChIKey         InChI                1.02b GLBZTEXOKUGEES-PLBDYLFSDV                                                  
ASK SMILES_CANONICAL CACTVS               3.341 "CC(=O)[C@@H](N)CC(O)=O"                                                   
ASK SMILES           CACTVS               3.341 "CC(=O)[CH](N)CC(O)=O"                                                     
ASK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](CC(=O)O)N"                                                    
ASK SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)C(CC(=O)O)N"                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ASK "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-4-oxopentanoic acid"  
ASK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-4-oxo-pentanoic acid" 
# 
